51380908
  -OEChem-04242419373D

 44 45  0     0  0  0  0  0  0999 V2000
   -4.6672    0.2607    0.4940 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -0.3624    0.9061 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097    0.2713    1.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8005    1.1429    0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.6244    1.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -1.6973    1.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -2.6244   -0.2931 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4223    2.6115    1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771   -0.4492   -0.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    0.5111   -1.4943 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -0.4784    0.5943 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.6137   -0.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.5152    0.5374 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405   -1.0412   -0.3638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    0.5597   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2041   -1.4099    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    0.2922   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728    1.0855   -1.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2533   -1.8390    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    1.3244   -2.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    1.0229   -2.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -1.5347    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -0.6661    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440    1.3956    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -0.1132   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    1.1339    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    2.8258    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -1.7476   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   -2.0753    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6169   -1.4463   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144    1.3098   -2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5805   -2.8625    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1316   -1.1867    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617   -1.8073    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    1.7321   -3.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219    1.1901   -3.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -2.4782   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    1.8597    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    2.7709    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    2.1128    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601    3.8328    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945   -2.5241   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -1.8658   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302   -1.8621   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
 10 17  1  0  0  0  0
 10 21  2  0  0  0  0
 11 22  2  3  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 37  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 23  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
51380908

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
96
49
47
83
32
93
55
50
20
13
29
102
73
86
88
99
53
26
92
94
100
66
22
72
64
82
11
63
65
44
14
67
75
69
40
95
37
23
54
74
45
91
59
70
87
84
57
30
103
98
43
12
42
36
34
41
85
33
27
51
76
35
80
28
104
60
15
101
48
21
71
62
19
61
89
18
39
6
7
90
52
68
79
38
97
5
31
17
25
10
81
77
46
56
16
78
9
3
8
58
24
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.2
10 -0.62
11 -0.64
12 -0.55
13 -0.62
14 -0.62
15 -0.01
16 0.11
17 0.3
18 -0.15
2 1.5
20 -0.15
21 0.16
22 0.36
23 0.72
24 0.39
25 0.39
26 -0.15
27 0.28
28 0.28
3 -0.65
31 0.15
35 0.15
36 0.15
37 0.4
38 0.15
4 -0.65
5 -0.65
6 -0.65
7 -0.86
8 -0.36
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 11 donor
1 12 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 acceptor
4 12 13 14 23 cation
6 10 15 17 18 20 21 rings
6 13 14 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
031002AC00000001

> <PUBCHEM_MMFF94_ENERGY>
73.2692

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.93

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16588024632021139008
10670039 82 16732698325270707886
11045977 3 18410577309825540091
11595378 159 15864339225545426181
12166972 35 18409174320277896456
12236239 1 17131830967010969168
12403259 415 18260821596976471388
12616971 3 17203606008114568356
13402501 40 18333448742211183196
13782708 43 18187081733105820818
15021287 119 17490150802760155472
15183329 4 17988637472578611854
15419008 47 18259988188416245293
21033648 144 18129368445331414396
21033648 29 18187351134955595684
21792961 116 18188216404184915398
22122407 14 17989216923749113425
221357 26 18343016654189972052
23557571 272 17676489411060018919
23559900 14 16879624873994570510
341906 21 16660911206313156780
4325135 7 18412828006160021887
46194498 28 18041842938846602980
469060 322 17678159680866069063
508706 21 18040986380005547255
574716 61 17417233450738022604
59755656 215 18334583421411571666
59755656 520 18272933816799546414
7226269 152 15719395036341770803

> <PUBCHEM_SHAPE_MULTIPOLES>
517.94
15.24
2.33
2.05
9.64
0.01
-0.54
-3.34
-0.46
-0.14
0.02
-1.08
1.44
3.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.945

> <PUBCHEM_SHAPE_VOLUME>
296.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$